89bca5fcd1
Entries in the species list like "C3H6(S)/2/" are now correctly identified as a species named "C3H6(S)" which occupies 2 surface sites. Fixes #444
59 lines
3.5 KiB
Text
59 lines
3.5 KiB
Text
SITE/PT_SURFACE/ SDEN/2.72E-9/
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_Pt_ H_Pt O2_Pt/3/ H2O_Pt OH_Pt O_Pt
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END
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THERMO ALL
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300.0 1000.0 3000.0
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O_Pt 92491O 1PT 1 I 300.00 3000.00 1000.00 1
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0.19454180E+01 0.91761647E-03-0.11226719E-06-0.99099624E-10 0.24307699E-13 2
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-0.14005187E+05-0.11531663E+02-0.94986904E+00 0.74042305E-02-0.10451424E-05 3
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-0.61120420E-08 0.33787992E-11-0.13209912E+05 0.36137905E+01 4
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O2_Pt 92491O 2PT 3 I 300.00 3000.00 1000.00 1
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0.19454180E+01 0.91761647E-03-0.11226719E-06-0.99099624E-10 0.24307699E-13 2
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-0.14005187E+05-0.11531663E+02-0.94986904E+00 0.74042305E-02-0.10451424E-05 3
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-0.61120420E-08 0.33787992E-11-0.13209912E+05 0.36137905E+01 4
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H_Pt 92491H 1PT 1 I 300.00 3000.00 1000.00 1
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0.10696996E+01 0.15432230E-02-0.15500922E-06-0.16573165E-09 0.38359347E-13 2
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-0.50546128E+04-0.71555238E+01-0.13029877E+01 0.54173199E-02 0.31277972E-06 3
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-0.32328533E-08 0.11362820E-11-0.42277075E+04 0.58743238E+01 4
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H2O_Pt 92491O 1H 2PT 1 I 300.00 3000.00 1000.00 1
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0.25803051E+01 0.49570827E-02-0.46894056E-06-0.52633137E-09 0.11998322E-12 2
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-0.38302234E+05-0.17406322E+02-0.27651553E+01 0.13315115E-01 0.10127695E-05 3
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-0.71820083E-08 0.22813776E-11-0.36398055E+05 0.12098145E+02 4
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OH_Pt 92491O 1H 1PT 1 I 300.00 3000.00 1000.00 1
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0.18249973E+01 0.32501565E-02-0.31197541E-06-0.34603206E-09 0.79171472E-13 2
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-0.26685492E+05-0.12280891E+02-0.20340881E+01 0.93662683E-02 0.66275214E-06 3
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-0.52074887E-08 0.17088735E-11-0.25319949E+05 0.89863186E+01 4
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_Pt_ PT 1 S 300.0 3000.0 1000.0 1
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
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END
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REACTIONS JOULES/MOLE MWON
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H2 + 2_Pt_ => 2H_Pt 4.4579E+10 0.5 0.0
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FORD/_Pt_ 1/
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2H_Pt => H2 + 2_Pt_ 3.70E+21 0.00 67400.0
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COV/H_Pt 0.0 0.0 -6000.0/
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COV/OH_Pt 0.0 1.0 -3000.0/
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H + _Pt_ => H_Pt 1.00 0.0 0.0
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STICK
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O2 + 2_Pt_ => 2O_Pt 1.80E+21 -0.5 0.0
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DUPLICATE
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O2 + 2_Pt_ => 2O_Pt 0.023 0.00 0.00
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DUPLICATE STICK MWOFF
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2O_Pt => O2 + 2_Pt_ 3.70E+21 0.00 213200.0
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COV/O_Pt 0.0 0.0 -60000.0/
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O + _Pt_ => O_Pt 1.00 0.0 0.0
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STICK
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MWON
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H2O + _Pt_ => H2O_Pt 0.75 0.0 0.0
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STICK
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H2O_Pt => H2O + _Pt_ 1.0E+13 0.00 40300.0
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OH + _Pt_ => OH_Pt 1.00 0.0 0.0
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STICK
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OH_Pt => OH + _Pt_ 1.0E+13 0.00 192800.0
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H_Pt + O_Pt = OH_Pt + _Pt_ 3.70E+21 0.00 11500.0
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H_Pt + OH_Pt = H2O_Pt + _Pt_ 3.70E+21 0.00 17400.0
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OH_Pt + OH_Pt = H2O_Pt + O_Pt 3.70E+21 0.00 48200.0
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O2_Pt = O2 + 3 _Pt_ 3.70E+21 0.00 11500.0
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END
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